(2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol

C24H31FN6O2 — CID 11293986

IUPAC(2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
SMILESCOc1ccc(CCNc2nc(Nc3cccc(F)c3)nc(N[C@@H](CO)CC(C)C)n2)cc1
InChIInChI=1S/C24H31FN6O2/c1-16(2)13-20(15-32)28-24-30-22(26-12-11-17-7-9-21(33-3)10-8-17)29-23(31-24)27-19-6-4-5-18(25)14-19/h4-10,14,16,20,32H,11-13,15H2,1-3H3,(H3,26,27,28,29,30,31)/t20-/m1/s1
InChIKeyFIIRPFRWBUCGCJ-HXUWFJFHSA-N
MW454.55 g/mol
LogP4.24
Rot. Bonds12

About (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol

(2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol (PubChem CID 11293986) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
PubChem CID11293986
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name(2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol
SMILESCOc1ccc(CCNc2nc(Nc3cccc(F)c3)nc(N[C@@H](CO)CC(C)C)n2)cc1
InChIInChI=1S/C24H31FN6O2/c1-16(2)13-20(15-32)28-24-30-22(26-12-11-17-7-9-21(33-3)10-8-17)29-23(31-24)27-19-6-4-5-18(25)14-19/h4-10,14,16,20,32H,11-13,15H2,1-3H3,(H3,26,27,28,29,30,31)/t20-/m1/s1
InChIKeyFIIRPFRWBUCGCJ-HXUWFJFHSA-N
XLogP4.24
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol (CID 11293986) is (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol is COc1ccc(CCNc2nc(Nc3cccc(F)c3)nc(N[C@@H](CO)CC(C)C)n2)cc1.
What is the InChIKey of (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol?
The InChIKey is FIIRPFRWBUCGCJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-16(2)13-20(15-32)28-24-30-22(26-12-11-17-7-9-21(33-3)10-8-17)29-23(31-24)27-19-6-4-5-18(25)14-19/h4-10,14,16,20,32H,11-13,15H2,1-3H3,(H3,26,27,28,29,30,31)/t20-/m1/s1.
What are the key properties of (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol?
(2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol has a molecular weight of 454.55 g/mol, XLogP of 4.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 11293986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).